Fenthion_CONF28_water

Title:	Fenthion_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383420
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF28_water
S	-4.492769	-0.184503	-0.056564
S	2.098228	-1.988030	-0.620437
P	2.418527	-0.247834	0.108202
O	1.319453	0.885094	-0.269035
O	2.514707	-0.258951	1.693551
O	3.751015	0.516963	-0.315264
C	-2.111728	0.561747	0.991239
C	-0.036579	0.606377	-0.232970
C	-2.760893	0.111123	-0.170937
C	-0.744098	0.802173	0.941463
C	-0.668989	0.166221	-1.378400
C	-2.034043	-0.074710	-1.343406
C	-2.867557	0.775126	2.266330
C	-4.898888	-0.899566	-1.655072
C	2.840467	0.920439	2.451950
C	4.049090	0.761245	-1.696342
H	-0.233828	1.153850	1.830761
H	-0.112148	0.016756	-2.293594
H	-2.515704	-0.414501	-2.249172
H	-2.204986	1.111823	3.061927
H	-3.652772	1.525778	2.151672
H	-3.351883	-0.143850	2.604263
H	-5.956475	-1.155015	-1.610721
H	-4.335173	-1.811540	-1.845962
H	-4.753663	-0.196211	-2.473291
H	3.913949	1.099601	2.429006
H	2.529886	0.724734	3.474398
H	2.313765	1.800818	2.085624
H	3.405242	1.542429	-2.099062
H	3.935840	-0.146239	-2.289972
H	5.083677	1.089835	-1.741281

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.797631
S1	C9	1.760645
S2	P3	1.913580
P3	O6	1.593663
P3	O5	1.588303
P3	O4	1.622898
O4	C8	1.384849
O5	C15	1.439531
O6	C16	1.433841
C7	C13	1.497553
C7	C10	1.389494
C7	C9	1.405393
C8	C10	1.384995
C8	C11	1.380467
C9	C12	1.391951
C10	H17	1.083929
C11	C12	1.386595
C11	H18	1.081662
C12	H19	1.080679
C13	H20	1.088733
C13	H21	1.092331
C13	H22	1.092377
C14	H23	1.088904
C14	H24	1.088995
C14	H25	1.088706
C15	H27	1.086352
C15	H26	1.088572
C15	H28	1.089347
C16	H31	1.086444
C16	H29	1.089482
C16	H30	1.090298

Solvation input


CPCM Dielectric	-0.02643220Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1753.70174428	Eh
Nuclear Repulsion	1541.55823574	Eh
Electronic Energy	-3295.25998002	Eh
One Electron Energy	-5478.57904617	Eh
Two Electron Energy	2183.31906615	Eh
Potential Energy	-3502.52768485	Eh
Kinetic Energy	1748.82594056	Eh
Virial Ratio	2.00278804
Dispersion correction	-0.013701818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.67057	7.63545	-0.03512
y	6.49418	-4.70088	1.79330
z	0.79053	-1.06182	-0.27129
μ [Debye]			4.61093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.70174428	Eh
Final Single Point Energy	-1753.7154461
CPCM Dielectric	-0.0264322	Eh
Nuclear Repulsion	1541.55823574	Eh
Dispersion correction	-0.013701818	Eh

Report data

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